Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Cs bcc Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Cs__MO_999639780744_001 [6.09959861636] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[30.49799308 0. 0. ] [ 0. 30.49799308 0. ] [ 0. 0. 30.49799308]] Unrelaxed Cell Vector: [30.497993081799997, 0.0, 30.497993081799997, 0.0, 0.0, 30.497993081799997] Unrelaxed Cell Energy: -198.000574992 Energy of Unrelaxed Cell With Vacancy: -198.000574992 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:38 -196.416570 0.1511 FIRE: 1 21:54:38 -196.418622 0.1505 FIRE: 2 21:54:38 -196.422687 0.1493 FIRE: 3 21:54:38 -196.428688 0.1474 FIRE: 4 21:54:38 -196.436510 0.1450 FIRE: 5 21:54:38 -196.446007 0.1420 FIRE: 6 21:54:38 -196.457002 0.1384 FIRE: 7 21:54:38 -196.469292 0.1343 FIRE: 8 21:54:38 -196.484133 0.1292 FIRE: 9 21:54:38 -196.501668 0.1229 FIRE: 10 21:54:38 -196.521887 0.1151 FIRE: 11 21:54:38 -196.544528 0.1055 FIRE: 12 21:54:38 -196.569011 0.0941 FIRE: 13 21:54:38 -196.594362 0.0807 FIRE: 14 21:54:38 -196.619240 0.0651 FIRE: 15 21:54:38 -196.642139 0.0477 FIRE: 16 21:54:38 -196.661875 0.0426 FIRE: 17 21:54:38 -196.678235 0.0542 FIRE: 18 21:54:38 -196.692298 0.0617 FIRE: 19 21:54:38 -196.705720 0.0635 FIRE: 20 21:54:38 -196.719688 0.0582 FIRE: 21 21:54:38 -196.734455 0.0466 FIRE: 22 21:54:38 -196.748786 0.0327 FIRE: 23 21:54:38 -196.760997 0.0266 FIRE: 24 21:54:38 -196.770150 0.0201 FIRE: 25 21:54:38 -196.776414 0.0199 FIRE: 26 21:54:38 -196.780634 0.0282 FIRE: 27 21:54:38 -196.783598 0.0300 FIRE: 28 21:54:38 -196.785322 0.0284 FIRE: 29 21:54:38 -196.788420 0.0253 FIRE: 30 21:54:38 -196.792285 0.0210 FIRE: 31 21:54:39 -196.796201 0.0156 FIRE: 32 21:54:39 -196.799528 0.0096 FIRE: 33 21:54:39 -196.801884 0.0089 FIRE: 34 21:54:39 -196.803257 0.0107 FIRE: 35 21:54:39 -196.803981 0.0108 FIRE: 36 21:54:39 -196.804295 0.0089 FIRE: 37 21:54:39 -196.804388 0.0087 FIRE: 38 21:54:39 -196.804566 0.0082 FIRE: 39 21:54:39 -196.804810 0.0076 FIRE: 40 21:54:39 -196.805098 0.0067 FIRE: 41 21:54:39 -196.805403 0.0057 FIRE: 42 21:54:39 -196.805695 0.0045 FIRE: 43 21:54:39 -196.805952 0.0033 FIRE: 44 21:54:39 -196.806169 0.0022 FIRE: 45 21:54:39 -196.806316 0.0014 FIRE: 46 21:54:39 -196.806377 0.0027 FIRE: 47 21:54:39 -196.806376 0.0040 FIRE: 48 21:54:39 -196.806383 0.0039 FIRE: 49 21:54:39 -196.806397 0.0038 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.400625 Iterations: 190 Function evaluations: 428 Current VFE: 0.400624693528 Energy of Supercell: -198.000574992 Unrelaxed Cell Volume: 28367.0245616 Current Relaxed Cell Volume: 28261.6838855 Current Relaxation Volume: 105.340676024 Current Cell: [[3.04249250e+01 0.00000000e+00 0.00000000e+00] [1.08455925e-04 3.04249164e+01 0.00000000e+00] [9.55292549e-05 3.68081443e-05 3.05308661e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:03 -196.807948 0.0040 FIRE: 1 21:55:03 -196.807951 0.0039 FIRE: 2 21:55:04 -196.807958 0.0039 FIRE: 3 21:55:04 -196.807967 0.0038 FIRE: 4 21:55:04 -196.807979 0.0037 FIRE: 5 21:55:04 -196.807994 0.0036 FIRE: 6 21:55:04 -196.808011 0.0035 FIRE: 7 21:55:04 -196.808030 0.0033 FIRE: 8 21:55:04 -196.808053 0.0031 FIRE: 9 21:55:04 -196.808080 0.0029 FIRE: 10 21:55:04 -196.808111 0.0026 FIRE: 11 21:55:04 -196.808146 0.0022 FIRE: 12 21:55:04 -196.808184 0.0018 FIRE: 13 21:55:04 -196.808224 0.0014 FIRE: 14 21:55:04 -196.808265 0.0010 FIRE: 15 21:55:04 -196.808305 0.0012 FIRE: 16 21:55:04 -196.808344 0.0013 FIRE: 17 21:55:04 -196.808383 0.0014 FIRE: 18 21:55:04 -196.808427 0.0015 FIRE: 19 21:55:04 -196.808479 0.0015 FIRE: 20 21:55:04 -196.808542 0.0014 FIRE: 21 21:55:04 -196.808614 0.0011 FIRE: 22 21:55:04 -196.808683 0.0008 Relaxation Completed. Steps: 22 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.399889 Iterations: 168 Function evaluations: 367 Current VFE: 0.399889458514 Energy of Supercell: -198.000574992 Unrelaxed Cell Volume: 28367.0245616 Current Relaxed Cell Volume: 28261.3171668 Current Relaxation Volume: 105.707394757 Current Cell: [[3.04236298e+01 0.00000000e+00 0.00000000e+00] [1.06874853e-04 3.04236279e+01 0.00000000e+00] [9.57238024e-05 3.77199742e-05 3.05330628e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:55:44 -196.808683 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.399889 Iterations: 238 Function evaluations: 468 Step Time Energy fmax FIRE: 0 21:56:34 -196.808683 0.0008 FIRE: 1 21:56:34 -196.808683 0.0008 FIRE: 2 21:56:34 -196.808684 0.0008 FIRE: 3 21:56:34 -196.808685 0.0008 FIRE: 4 21:56:35 -196.808685 0.0008 FIRE: 5 21:56:35 -196.808687 0.0008 FIRE: 6 21:56:35 -196.808688 0.0008 FIRE: 7 21:56:35 -196.808689 0.0007 FIRE: 8 21:56:35 -196.808691 0.0007 FIRE: 9 21:56:35 -196.808693 0.0007 FIRE: 10 21:56:35 -196.808696 0.0007 FIRE: 11 21:56:35 -196.808699 0.0007 FIRE: 12 21:56:35 -196.808703 0.0006 FIRE: 13 21:56:35 -196.808707 0.0006 FIRE: 14 21:56:35 -196.808712 0.0005 FIRE: 15 21:56:35 -196.808717 0.0005 FIRE: 16 21:56:35 -196.808723 0.0004 FIRE: 17 21:56:35 -196.808730 0.0004 FIRE: 18 21:56:35 -196.808738 0.0004 FIRE: 19 21:56:35 -196.808747 0.0004 Optimization terminated successfully. Current function value: 0.399816 Iterations: 272 Function evaluations: 580 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.399816314669 Vacancy Formation Energy (unrelaxed): 0.79200229997 Unrelaxed Cell Volume: 28367.0245616 Relaxed Cell Volume: 28261.3171668 Relaxation Volume: 105.707394757 Relaxed Cell Vector: [30.423462546118305, -2.6941106459415097e-07, 30.423466195349093, 3.933586852515676e-05, 7.126850147031087e-05, 30.53340422312274] Unrelaxed Cell Vector: [30.497993081799997, 0.0, 30.497993081799997, 0.0, 0.0, 30.497993081799997] Relaxed Cell: [[ 3.04234625e+01 0.00000000e+00 0.00000000e+00] [-2.69411065e-07 3.04234662e+01 0.00000000e+00] [ 3.93358685e-05 7.12685015e-05 3.05334042e+01]] Unrelaxed Cell: [[30.49799308 0. 0. ] [ 0. 30.49799308 0. ] [ 0. 0. 30.49799308]] Supercell Size: 6 Unrelaxed Cell: [[36.5975917 0. 0. ] [ 0. 36.5975917 0. ] [ 0. 0. 36.5975917]] Unrelaxed Cell Vector: [36.59759169816, 0.0, 36.59759169816, 0.0, 0.0, 36.59759169816] Unrelaxed Cell Energy: -342.144993587 Energy of Unrelaxed Cell With Vacancy: -342.144993587 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:38 -340.560989 0.1511 FIRE: 1 21:57:38 -340.563042 0.1505 FIRE: 2 21:57:38 -340.567109 0.1493 FIRE: 3 21:57:38 -340.573112 0.1474 FIRE: 4 21:57:38 -340.580938 0.1450 FIRE: 5 21:57:39 -340.590440 0.1420 FIRE: 6 21:57:39 -340.601441 0.1384 FIRE: 7 21:57:39 -340.613737 0.1343 FIRE: 8 21:57:39 -340.628586 0.1292 FIRE: 9 21:57:39 -340.646131 0.1229 FIRE: 10 21:57:39 -340.666362 0.1150 FIRE: 11 21:57:39 -340.689018 0.1055 FIRE: 12 21:57:39 -340.713516 0.0941 FIRE: 13 21:57:39 -340.738885 0.0806 FIRE: 14 21:57:39 -340.763779 0.0651 FIRE: 15 21:57:39 -340.786684 0.0477 FIRE: 16 21:57:39 -340.806406 0.0428 FIRE: 17 21:57:39 -340.822717 0.0543 FIRE: 18 21:57:40 -340.836685 0.0619 FIRE: 19 21:57:40 -340.849967 0.0636 FIRE: 20 21:57:40 -340.863774 0.0583 FIRE: 21 21:57:40 -340.878374 0.0466 FIRE: 22 21:57:40 -340.892573 0.0329 FIRE: 23 21:57:40 -340.904706 0.0269 FIRE: 24 21:57:40 -340.913791 0.0199 FIRE: 25 21:57:40 -340.919908 0.0201 FIRE: 26 21:57:40 -340.923859 0.0285 FIRE: 27 21:57:40 -340.926565 0.0303 FIRE: 28 21:57:40 -340.928373 0.0287 FIRE: 29 21:57:40 -340.931646 0.0256 FIRE: 30 21:57:40 -340.935785 0.0212 FIRE: 31 21:57:40 -340.940073 0.0158 FIRE: 32 21:57:41 -340.943867 0.0099 FIRE: 33 21:57:41 -340.946755 0.0089 FIRE: 34 21:57:41 -340.948671 0.0107 FIRE: 35 21:57:41 -340.949949 0.0108 FIRE: 36 21:57:41 -340.950805 0.0090 FIRE: 37 21:57:41 -340.951427 0.0098 FIRE: 38 21:57:41 -340.951792 0.0085 FIRE: 39 21:57:41 -340.951909 0.0083 FIRE: 40 21:57:41 -340.952133 0.0079 FIRE: 41 21:57:41 -340.952446 0.0074 FIRE: 42 21:57:41 -340.952820 0.0067 FIRE: 43 21:57:41 -340.953226 0.0059 FIRE: 44 21:57:41 -340.953633 0.0049 FIRE: 45 21:57:41 -340.954014 0.0039 FIRE: 46 21:57:42 -340.954379 0.0033 FIRE: 47 21:57:42 -340.954696 0.0033 FIRE: 48 21:57:42 -340.954940 0.0031 FIRE: 49 21:57:42 -340.955109 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.396705 Iterations: 299 Function evaluations: 572 Current VFE: 0.396705376684 Energy of Supercell: -342.144993587 Unrelaxed Cell Volume: 49018.2184424 Current Relaxed Cell Volume: 48896.7111016 Current Relaxation Volume: 121.507340807 Current Cell: [[ 3.66259926e+01 0.00000000e+00 0.00000000e+00] [-1.53485704e-05 3.64502790e+01 0.00000000e+00] [ 8.03305361e-05 1.02601989e-05 3.66259913e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:22 -340.956286 0.0024 FIRE: 1 21:59:22 -340.956289 0.0024 FIRE: 2 21:59:22 -340.956296 0.0023 FIRE: 3 21:59:22 -340.956305 0.0023 FIRE: 4 21:59:22 -340.956317 0.0023 FIRE: 5 21:59:22 -340.956333 0.0022 FIRE: 6 21:59:22 -340.956350 0.0022 FIRE: 7 21:59:22 -340.956371 0.0021 FIRE: 8 21:59:22 -340.956395 0.0020 FIRE: 9 21:59:22 -340.956425 0.0019 FIRE: 10 21:59:22 -340.956460 0.0018 FIRE: 11 21:59:23 -340.956501 0.0017 FIRE: 12 21:59:23 -340.956548 0.0016 FIRE: 13 21:59:23 -340.956600 0.0016 FIRE: 14 21:59:23 -340.956655 0.0015 FIRE: 15 21:59:23 -340.956714 0.0013 FIRE: 16 21:59:23 -340.956773 0.0012 FIRE: 17 21:59:23 -340.956833 0.0013 FIRE: 18 21:59:23 -340.956894 0.0013 FIRE: 19 21:59:23 -340.956958 0.0015 FIRE: 20 21:59:23 -340.957029 0.0016 FIRE: 21 21:59:23 -340.957109 0.0015 FIRE: 22 21:59:23 -340.957199 0.0012 FIRE: 23 21:59:23 -340.957293 0.0009 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.395697 Iterations: 165 Function evaluations: 379 Current VFE: 0.395697312859 Energy of Supercell: -342.144993587 Unrelaxed Cell Volume: 49018.2184424 Current Relaxed Cell Volume: 48895.0520479 Current Relaxation Volume: 123.166394511 Current Cell: [[ 3.66269261e+01 0.00000000e+00 0.00000000e+00] [-1.57725962e-05 3.64471750e+01 0.00000000e+00] [ 7.95569252e-05 1.04853065e-05 3.66269342e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:29 -340.957294 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.395697 Iterations: 182 Function evaluations: 392 Step Time Energy fmax FIRE: 0 22:01:37 -340.957294 0.0009 FIRE: 1 22:01:37 -340.957294 0.0009 FIRE: 2 22:01:37 -340.957295 0.0009 FIRE: 3 22:01:37 -340.957296 0.0009 FIRE: 4 22:01:37 -340.957298 0.0009 FIRE: 5 22:01:37 -340.957300 0.0009 FIRE: 6 22:01:37 -340.957302 0.0009 FIRE: 7 22:01:37 -340.957305 0.0008 FIRE: 8 22:01:37 -340.957308 0.0008 FIRE: 9 22:01:37 -340.957312 0.0008 FIRE: 10 22:01:37 -340.957317 0.0007 FIRE: 11 22:01:37 -340.957323 0.0007 FIRE: 12 22:01:38 -340.957330 0.0007 FIRE: 13 22:01:38 -340.957338 0.0007 FIRE: 14 22:01:38 -340.957347 0.0007 FIRE: 15 22:01:38 -340.957357 0.0007 FIRE: 16 22:01:38 -340.957368 0.0006 FIRE: 17 22:01:38 -340.957380 0.0006 FIRE: 18 22:01:38 -340.957393 0.0005 FIRE: 19 22:01:38 -340.957407 0.0005 Optimization terminated successfully. Current function value: 0.395570 Iterations: 214 Function evaluations: 511 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.395570147516 Vacancy Formation Energy (unrelaxed): 0.792002299969 Unrelaxed Cell Volume: 49018.2184424 Relaxed Cell Volume: 48895.0520479 Relaxation Volume: 123.166394511 Relaxed Cell Vector: [36.62797269160273, -1.590352063317457e-05, 36.44690612632181, 7.971101636362651e-05, 1.0789695671606877e-05, 36.626095201043846] Unrelaxed Cell Vector: [36.59759169816, 0.0, 36.59759169816, 0.0, 0.0, 36.59759169816] Relaxed Cell: [[ 3.66279727e+01 0.00000000e+00 0.00000000e+00] [-1.59035206e-05 3.64469061e+01 0.00000000e+00] [ 7.97110164e-05 1.07896957e-05 3.66260952e+01]] Unrelaxed Cell: [[36.5975917 0. 0. ] [ 0. 36.5975917 0. ] [ 0. 0. 36.5975917]] Supercell Size: 7 Unrelaxed Cell: [[42.69719031 0. 0. ] [ 0. 42.69719031 0. ] [ 0. 0. 42.69719031]] Unrelaxed Cell Vector: [42.69719031452, 0.0, 42.69719031452, 0.0, 0.0, 42.69719031452] Unrelaxed Cell Energy: -543.313577779 Energy of Unrelaxed Cell With Vacancy: -543.313577779 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:05 -541.729573 0.1511 FIRE: 1 22:03:05 -541.731626 0.1505 FIRE: 2 22:03:05 -541.735693 0.1493 FIRE: 3 22:03:05 -541.741697 0.1474 FIRE: 4 22:03:06 -541.749524 0.1450 FIRE: 5 22:03:06 -541.759026 0.1420 FIRE: 6 22:03:06 -541.770028 0.1384 FIRE: 7 22:03:06 -541.782326 0.1343 FIRE: 8 22:03:06 -541.797176 0.1292 FIRE: 9 22:03:06 -541.814723 0.1229 FIRE: 10 22:03:06 -541.834957 0.1150 FIRE: 11 22:03:06 -541.857616 0.1055 FIRE: 12 22:03:07 -541.882121 0.0941 FIRE: 13 22:03:07 -541.907498 0.0806 FIRE: 14 22:03:07 -541.932403 0.0651 FIRE: 15 22:03:07 -541.955324 0.0477 FIRE: 16 22:03:07 -541.975067 0.0428 FIRE: 17 22:03:07 -541.991402 0.0543 FIRE: 18 22:03:07 -542.005390 0.0619 FIRE: 19 22:03:07 -542.018678 0.0637 FIRE: 20 22:03:08 -542.032468 0.0584 FIRE: 21 22:03:08 -542.047020 0.0467 FIRE: 22 22:03:08 -542.061149 0.0329 FIRE: 23 22:03:08 -542.073173 0.0269 FIRE: 24 22:03:08 -542.082154 0.0201 FIRE: 25 22:03:08 -542.088215 0.0201 FIRE: 26 22:03:08 -542.092185 0.0285 FIRE: 27 22:03:08 -542.094959 0.0303 FIRE: 28 22:03:09 -542.096757 0.0287 FIRE: 29 22:03:09 -542.100010 0.0256 FIRE: 30 22:03:09 -542.104119 0.0212 FIRE: 31 22:03:09 -542.108371 0.0159 FIRE: 32 22:03:09 -542.112127 0.0099 FIRE: 33 22:03:09 -542.114988 0.0089 FIRE: 34 22:03:09 -542.116914 0.0107 FIRE: 35 22:03:09 -542.118271 0.0109 FIRE: 36 22:03:09 -542.119300 0.0090 FIRE: 37 22:03:10 -542.120197 0.0098 FIRE: 38 22:03:10 -542.120906 0.0085 FIRE: 39 22:03:10 -542.121238 0.0081 FIRE: 40 22:03:10 -542.121379 0.0079 FIRE: 41 22:03:10 -542.121649 0.0075 FIRE: 42 22:03:10 -542.122027 0.0071 FIRE: 43 22:03:10 -542.122482 0.0064 FIRE: 44 22:03:10 -542.122982 0.0057 FIRE: 45 22:03:10 -542.123492 0.0048 FIRE: 46 22:03:11 -542.123980 0.0041 FIRE: 47 22:03:11 -542.124463 0.0034 FIRE: 48 22:03:11 -542.124902 0.0029 FIRE: 49 22:03:11 -542.125256 0.0023 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.395190 Iterations: 349 Function evaluations: 652 Current VFE: 0.395190364378 Energy of Supercell: -543.313577779 Unrelaxed Cell Volume: 77839.1153969 Current Relaxed Cell Volume: 77697.8879031 Current Relaxation Volume: 141.227493804 Current Cell: [[ 4.27229640e+01 0.00000000e+00 0.00000000e+00] [-1.39233364e-05 4.27671961e+01 0.00000000e+00] [-9.77461515e-05 1.06259233e-04 4.25242889e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:05:57 -542.126385 0.0022 FIRE: 1 22:05:57 -542.126387 0.0022 FIRE: 2 22:05:57 -542.126392 0.0022 FIRE: 3 22:05:57 -542.126399 0.0021 FIRE: 4 22:05:57 -542.126407 0.0021 FIRE: 5 22:05:57 -542.126418 0.0021 FIRE: 6 22:05:57 -542.126431 0.0021 FIRE: 7 22:05:57 -542.126446 0.0021 FIRE: 8 22:05:57 -542.126464 0.0020 FIRE: 9 22:05:58 -542.126487 0.0020 FIRE: 10 22:05:58 -542.126515 0.0019 FIRE: 11 22:05:58 -542.126548 0.0019 FIRE: 12 22:05:58 -542.126588 0.0018 FIRE: 13 22:05:58 -542.126635 0.0017 FIRE: 14 22:05:58 -542.126690 0.0016 FIRE: 15 22:05:58 -542.126753 0.0016 FIRE: 16 22:05:58 -542.126826 0.0015 FIRE: 17 22:05:58 -542.126908 0.0014 FIRE: 18 22:05:59 -542.127000 0.0013 FIRE: 19 22:05:59 -542.127105 0.0012 FIRE: 20 22:05:59 -542.127222 0.0011 FIRE: 21 22:05:59 -542.127353 0.0010 FIRE: 22 22:05:59 -542.127496 0.0010 Relaxation Completed. Steps: 22 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.394077 Iterations: 205 Function evaluations: 430 Current VFE: 0.394076841195 Energy of Supercell: -543.313577779 Unrelaxed Cell Volume: 77839.1153969 Current Relaxed Cell Volume: 77695.2863125 Current Relaxation Volume: 143.829084474 Current Cell: [[ 4.27305550e+01 0.00000000e+00 0.00000000e+00] [-1.43742197e-05 4.27621631e+01 0.00000000e+00] [-1.01667431e-04 1.04000816e-04 4.25203149e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:07:51 -542.127499 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.394077 Iterations: 198 Function evaluations: 421 Step Time Energy fmax FIRE: 0 22:09:40 -542.127499 0.0010 FIRE: 1 22:09:40 -542.127499 0.0010 FIRE: 2 22:09:40 -542.127501 0.0010 FIRE: 3 22:09:40 -542.127503 0.0010 FIRE: 4 22:09:40 -542.127505 0.0010 FIRE: 5 22:09:40 -542.127509 0.0010 FIRE: 6 22:09:40 -542.127513 0.0010 FIRE: 7 22:09:41 -542.127517 0.0009 FIRE: 8 22:09:41 -542.127523 0.0009 FIRE: 9 22:09:41 -542.127530 0.0009 FIRE: 10 22:09:41 -542.127539 0.0009 FIRE: 11 22:09:41 -542.127550 0.0009 FIRE: 12 22:09:41 -542.127563 0.0009 FIRE: 13 22:09:41 -542.127579 0.0009 FIRE: 14 22:09:41 -542.127598 0.0009 FIRE: 15 22:09:41 -542.127621 0.0009 FIRE: 16 22:09:42 -542.127648 0.0009 FIRE: 17 22:09:42 -542.127680 0.0008 FIRE: 18 22:09:42 -542.127717 0.0008 FIRE: 19 22:09:42 -542.127759 0.0008 Optimization terminated successfully. Current function value: 0.393768 Iterations: 253 Function evaluations: 541 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.393767935763 Vacancy Formation Energy (unrelaxed): 0.792002299969 Unrelaxed Cell Volume: 77839.1153969 Relaxed Cell Volume: 77695.2863125 Relaxation Volume: 143.829084474 Relaxed Cell Vector: [42.734427475872124, -1.4984586557937172e-05, 42.758355195209866, -0.00010399744439965134, 9.944593205873356e-05, 42.51977161032809] Unrelaxed Cell Vector: [42.69719031452, 0.0, 42.69719031452, 0.0, 0.0, 42.69719031452] Relaxed Cell: [[ 4.27344275e+01 0.00000000e+00 0.00000000e+00] [-1.49845866e-05 4.27583552e+01 0.00000000e+00] [-1.03997444e-04 9.94459321e-05 4.25197716e+01]] Unrelaxed Cell: [[42.69719031 0. 0. ] [ 0. 42.69719031 0. ] [ 0. 0. 42.69719031]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.7920022999703917, 0.792002299969397, 0.7920022999694538] Formation Energy By Size: [0.3998163146690956, 0.3955701475161959, 0.39376793576275304] Relaxation Volume By Size: [105.70739475676965, 123.16639451138326, 143.82908447354566] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.7920023 0.7920023] Fitting Results: (array([7.92002300e-01, 2.95116996e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.39981631 0.39557015] Fitting Results: (array([0.3897375 , 1.25985179]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [105.70739476 123.16639451] Fitting Results: (array([ 147.14853703, -5180.14278434]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.7920023 0.7920023] Fitting Results: (array([ 7.92002300e-01, -3.32488018e-11]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.39557015 0.39376794] Fitting Results: (array([0.39070276, 1.05135641]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [123.16639451 143.82908447] Fitting Results: (array([ 178.97192724, -12053.99507021]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.7920023 0.7920023 0.7920023] Fitting Results: (array([7.92002300e-01, 1.99882259e-10]), array([8.96303764e-26]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.39981631 0.39557015 0.39376794] Fitting Results: (array([0.39017022, 1.19933309]), array([3.61384578e-08]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [105.70739476 123.16639451 143.82908447] Fitting Results: (array([ 161.41488559, -7175.37459362]), array([39.28051136]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.7920023 0.7920023 0.7920023] Fitting Results: (array([ 7.92002300e-01, -1.79420161e-09, 8.50080720e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.39981631 0.39557015 0.39376794] Fitting Results: (array([ 0.39171472, -0.06686198, 5.39780714]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [105.70739476 123.16639451 143.82908447] Fitting Results: (array([ 212.33515892, -48920.36607028, 177959.47775056]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.7920023 0.7920023 0.7920023] Fitting Results: (array([ 7.92002300e-01, -8.36499685e-10, 1.99280716e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.39981631 0.39557015 0.39376794] Fitting Results: (array([ 0.39143704, 0.5412556 , 12.65384389]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [105.70739476 123.16639451 143.82908447] Fitting Results: (array([ 2.03180394e+02, -2.88714306e+04, 4.17182643e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.7920023 0.7920023 0.7920023] Fitting Results: (array([ 7.92002300e-01, -5.20409589e-10, 6.45783402e-08]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.39981631 0.39557015 0.39376794] Fitting Results: (array([ 0.39125623, 0.74196517, 41.00568542]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [105.70739476 123.16639451 143.82908447] Fitting Results: (array([ 1.97219284e+02, -2.22542675e+04, 1.35191017e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([0.7920022999680307, 0.7920022999695507]) list([0.7920022999687123]) list([0.7920022999711441]) list([0.7920022999707068]) list([0.7920022999704224])] Formation Energy Fits By Size: [list([0.38973750032814697, 0.3907027567175273]) list([0.3901702224236636]) list([0.3917147190612327]) list([0.39143703980091454]) list([0.39125622941786037])] Relaxation Volume Fits By Size: [list([147.1485370314569, 178.97192724383765]) list([161.4148855898781]) list([212.33515891810768]) list([203.18039387100876]) list([197.21928401699168])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 0.7920022999695507 "source-unit" "eV" "source-std-uncert-value" 0.00030890543177974905 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 6.09959861636 "source-unit" "angstrom" } "host-b" { "source-value" 6.09959861636 "source-unit" "angstrom" } "host-c" { "source-value" 6.09959861636 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7920022999695501 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 6.09959861636 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.09959861636 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.09959861636 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cs" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.3907027567175273 "source-unit" "eV" "source-std-uncert-value" 0.001058059710442047 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 6.09959861636 "source-unit" "angstrom" } "host-b" { "source-value" 6.09959861636 "source-unit" "angstrom" } "host-c" { "source-value" 6.09959861636 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7920022999695501 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 6.09959861636 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.09959861636 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.09959861636 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cs" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 178.97192724383765 "source-unit" "angstrom^3" "source-std-uncert-value" 33.37459461406558 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 6.09959861636 "source-unit" "angstrom" } "host-b" { "source-value" 6.09959861636 "source-unit" "angstrom" } "host-c" { "source-value" 6.09959861636 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cs" ] } } ]